[
  {
    "molid": "mol31978",
    "smiles": "O=S(=O)(CCOCc1cccc2ccccc12)NCCCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(CCOCc1cccc2ccccc12)NCCC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -5.135608673095703,
        "relative_population": 0.628117986762815
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "O=S(=O)(CCOCc1cccc2ccccc12)NCCC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -4.550146102905273,
        "relative_population": 0.34976638340691374
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)(CCOCc1cccc2ccccc12)NCCC[NH2+]CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -6.2380290031433105,
        "relative_population": 0.9367151410465712
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]